------------------- GENERAL INFORMATION ------------------- Title of Dataset: Supporting Data for “Rapid conformational fluctuations in model of methylcellulose” Author Information: Principal Investigator Contact Information Name: Xiaolan Li Institution: University of Minnesota Address: Department of Chemical Engineering and Materials Science, 421 Washington Ave SE, Minneapolis, Minnesota 55455 Email: lixx3096@umn.edu Associate or Co-investigator Contact information Name: Frank S. Bates Institution: University of Minnesota Address: Department of Chemical Engineering and Materials Science, 421 Washington Ave SE, Minneapolis, MN 55455 Email: bates001@umn.edu Corresponding Investigator Contact Information Name: Kevin D. Dorfman Institution: University of Minnesota Address: Department of Chemical Engineering and Materials Science, 421 Washington Ave SE, Minneapolis, Minnesota 55455 Email: dorfman@umn.edu Date of data collection (single date, range, approximate date): 2016-2017 Geographic location of data collection (where was data collected?): University of Minnesota Information about funding sources that supported the collection of the data: This work was supported primarily by the National Science Foundation through the University of Minnesota Materials Science Research and Engineering Center under Award No. DMR-1420013. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: None 2. Links to publications that cite or use the data: Li, Xiaolan, Frank S. Bates, and Kevin D. Dorfman. "Rapid conformational fluctuations in a model of methylcellulose." Physical Review Materials 1.2 (2017): 025604. 3. Links to other publicly accessible locations of the data: N/A 4. Links/relationships to ancillary data sets: None 5. Was data derived from another source? No --------------------- DATA & FILE OVERVIEW --------------------- Purpose Statement: This document describes the simulation data of Mythelcellulose Brownian Dynamic Simulations towards understanding the gelation mechanisms. Every folder features a figure in the paper (or multiple figures in Supporting Information) and contains a MATLAB file (in some cases multiple MATLAB files) that has data access pathway and detailed documentation. For getting the access to the data used in the plot, you could retrieve pathway through MATLAB file; for reproducing figures, please simply run the MATLAB file as indicated below. General Notes: You will need MATLAB to generate the plots. Most of the data is generated through LAMMPS package on MSI. Files Contained: Fig 1 read 50c/CONFIG.xyz Short description: it contains a CONFIG.xyz file that was used to generate the snapshots. Fig Caption: Snapshots of a flipping event of a 1000-mer MC chain at 50∘C. The time lag between each snapshot is 7 ns, corresponding to 250τ. The 50c folder contains the production run files; the main fold contains the low temperature files; the process folders contain shell script for pre and post processing. Fig 2 run Rg_all.m Short description: The m file contains data pathway and is ready to generate figures. Fig Caption: Radius of gyration and the relative difference of Rg for a 1000-mer MC chain as a function of simulation time. (a) Rg vs time for three independent trajectories with 1000 monomers. The three trajectories are of total duration 3.16 × 10^4 τ, 3.475 × 10^4 τ,and 5 × 10^4 τ. Before t=0, the chain was equilibrated at room temperature. At t=0, the temperature was elevated to 50◦C. (b)∆Rg/Rgvs time for the same three trajectories. An offset of 0.5 on the y axis for each trajectory has been made for clarity. A total of 14, 18, and 25 flipping events are identified for top to bottom trajectories, respectively. Fig 3 run hist_kd2_main_only.m Short description: The m file contains data pathway and is ready to generate figures. Fig. Caption. Histogram of the time between two flipping events for 1000-mer MC chain at 50◦C. The data correspond to a total 65 flipping events obtained from five independent trajectories. Fig 4 run stack_plot.m Short description: The m file contains data pathway and is ready to generate figures. The rest of the two m files (gyration_tensor.m and statistics.m) are used for preprocessing from CONFIG.xyz to statistics and are not required for generating the plot. Fig Caption: (a) Shape anisotropy κ^2 and (b) the individual eigenvalues of the gyration tensor λi vs time for a 1000-mer MC chain. The temperature jumps from 25◦C to 50◦C at the time t=0 (not indicated on the figure). The (red) dots indicate flipping events. (c) Snapshots at (i) 731, (ii) 889, and (iii) 1054 ns, which correspond to 2.61 × 10^4 τ, 3.18 × 10^4 τ, and 3.77 × 10^4 τ, respectively. The corresponding time points in panels (a) and (b) are indicated by the dashed vertical lines. Fig 5 run termain.m Short description: The m file contains data pathway and is ready to generate figures. The rest of the m files are supporting modules/functions and will be cited by terrain.m automatically. Fig Caption: Ternary plot of the rescaled eigenvalues (λ/Rg)^2 for 1000-mer MC chains at 50◦C. The eigenvalues are ordered as λx ≤ λy ≤ λz and satisfy λx^2 + λy^2 + λz^2 = Rg^2. Data points are sampled every 50τ. The data correspond to the second half of five independent trajectories to remove the effects of the initial configuration and make sure the MC chain has already reached or visited a collapsed state. The 2006 data points are binned with bin size of 0.01. The colormap shows the probability of observing the combination of eigenvalues in a given bin. A representative MC conformation within the highest probability bin is included. Fig 6 run flip_only.m Short description: The m file contains data pathway and is ready to generate figures. The folders contains LAMMPS raw data and post processed data for different dihedral strength. The numbers have been specified in the paper. Fig Caption: Box plot of the time between two flipping events with respect to the strength of the dihedral potential, Kd, at 50◦C. The box represents the interquartile range, which contains 50% of the values. The whiskers extend to cover 99.3% of the values. The line across the box is the median value. Each circle shows one data point, with the ones above the whiskers denoting outliers. Fig 7 lambda_box_plot_new.m Short description: The m file contains data pathway and is ready to generate figures. The folders contains LAMMPS raw data and post processed data for different dihedral strength. The numbers have been specified in the paper. Fig Caption: Box plots showing the eigenvalues of the gyration tensor(λx ≤ λy ≤ λz) as a function of the dihedral potential Kd. The description of the box plots are similar to Fig.6, except here the outliers are plotted with the (red) cross symbols. (a)λx, (b)λy, and (c)λz. Fig 8 read 50c/CONFIG.xyz and 50c/CONFIGshort.xyz Short description: it contains xyzs file that were used to generate the snapshots. Fig Caption: Snapshots of initial, intermediate, and final structures in the five-chain simulation at 50◦C. The ring is formed from a single-chain simulation with N=1000. The initial configuration was constructed by placing five replicas of a ring with the spacing of 5.4 nm. Each color represents one MC chain. groupDH Short description: some of the Fig MATLAB files refer to the data in this folder. Please retrieve pathways to access the data through the MATLAB files instead of browsing the data directly. SI Short description: It contains the movies and files to generate the figures in the Supporting Information. The MATLAB files and data are structured in the same way as for the figures in the main text.